N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 118198901) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
PubChem CID	118198901
Molecular Formula	C22H18ClF3N4O4
Molecular Weight	494.86 g/mol
Exact Mass	494.10
IUPAC Name	N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
SMILES	O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@@H](O)[C@@H](O)C2)c(-c2cncc(F)c2)c1
InChI	InChI=1S/C22H18ClF3N4O4/c23-22(25,26)34-16-3-1-15(2-4-16)29-21(33)13-6-17(12-5-14(24)9-27-7-12)20(28-8-13)30-10-18(31)19(32)11-30/h1-9,18-19,31-32H,10-11H2,(H,29,33)/t18-,19+
InChIKey	QIDUKMINDWSKNM-KDURUIRLSA-N
XLogP	3.24
TPSA	107.81 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.86
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (CID 118198901) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@@H](O)[C@@H](O)C2)c(-c2cncc(F)c2)c1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

The InChIKey is QIDUKMINDWSKNM-KDURUIRLSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/c23-22(25,26)34-16-3-1-15(2-4-16)29-21(33)13-6-17(12-5-14(24)9-27-7-12)20(28-8-13)30-10-18(31)19(32)11-30/h1-9,18-19,31-32H,10-11H2,(H,29,33)/t18-,19+.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 494.86 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 118198901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).